ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 253946
• 分子式: C13H9F6N3O2
• 平均质量: 353.2198792
• 单一同位素质量: 353.05989586
• SMILES: c1(c(cnn1c1ncc(C(F)(F)F)cc1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3
• InChIKey: UPJUWBSCULIEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylate
• 别名: ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate

登记号

• MDL号: MFCD09702184
• PubChem SID: 164309856
• PubChem CID: 25323810

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4718308
• LogD (pH = 7.4): 3.4718325
• Log P: 3.4718325
• 摩尔折射率: 71.1751 cm^3
• 极化性: 25.008638 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98 - 100°C
• 疏水性(logP): 3.836

产品相关信息

• 纯度: 95%